| A variational eigenvalue solver on a photonic quantum processor A Peruzzo, J McClean, P Shadbolt, MH Yung, XQ Zhou, PJ Love, ... Nature communications 5 (1), 4213, 2014 | 6160 | 2014 |
| Convolutional networks on graphs for learning molecular fingerprints DK Duvenaud, D Maclaurin, J Iparraguirre, R Bombarell, T Hirzel, ... Advances in neural information processing systems 28, 2015 | 4984 | 2015 |
| Automatic chemical design using a data-driven continuous representation of molecules R Gómez-Bombarelli, JN Wei, D Duvenaud, JM Hernández-Lobato, ... ACS central science 4 (2), 268-276, 2018 | 4476 | 2018 |
| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3460 | 2015 |
| The theory of variational hybrid quantum-classical algorithms JR McClean, J Romero, R Babbush, A Aspuru-Guzik New Journal of Physics 18 (2), 023023, 2016 | 2996 | 2016 |
| Noisy intermediate-scale quantum algorithms K Bharti, A Cervera-Lierta, TH Kyaw, T Haug, S Alperin-Lea, A Anand, ... Reviews of Modern Physics 94 (1), 015004, 2022 | 2364 | 2022 |
| Inverse molecular design using machine learning: Generative models for matter engineering B Sanchez-Lengeling, A Aspuru-Guzik Science 361 (6400), 360-365, 2018 | 2255 | 2018 |
| Quantum chemistry in the age of quantum computing Y Cao, J Romero, JP Olson, M Degroote, PD Johnson, M Kieferová, ... Chemical reviews 119 (19), 10856-10915, 2019 | 2242 | 2019 |
| Quantum computational chemistry S McArdle, S Endo, A Aspuru-Guzik, SC Benjamin, X Yuan Reviews of Modern Physics 92 (1), 015003, 2020 | 2192 | 2020 |
| Simulated quantum computation of molecular energies A Aspuru-Guzik, AD Dutoi, PJ Love, M Head-Gordon Science 309 (5741), 1704-1707, 2005 | 1983 | 2005 |
| A metal-free organic–inorganic aqueous flow battery B Huskinson, MP Marshak, C Suh, S Er, MR Gerhardt, CJ Galvin, X Chen, ... Nature 505 (7482), 195-198, 2014 | 1825 | 2014 |
| Deep learning enables rapid identification of potent DDR1 kinase inhibitors A Zhavoronkov, YA Ivanenkov, A Aliper, MS Veselov, VA Aladinskiy, ... Nature biotechnology 37 (9), 1038-1040, 2019 | 1666 | 2019 |
| Environment-assisted quantum walks in photosynthetic energy transfer M Mohseni, P Rebentrost, S Lloyd, A Aspuru-Guzik The Journal of chemical physics 129 (17), 2008 | 1508 | 2008 |
| Scalable quantum simulation of molecular energies PJJ O’Malley, R Babbush, ID Kivlichan, J Romero, JR McClean, ... Physical Review X 6 (3), 031007, 2016 | 1502 | 2016 |
| Photonic quantum simulators A Aspuru-Guzik, P Walther Nature physics 8 (4), 285-291, 2012 | 1334 | 2012 |
| Rational design of layered oxide materials for sodium-ion batteries C Zhao, Q Wang, Z Yao, J Wang, B Sánchez-Lengeling, F Ding, X Qi, ... Science 370 (6517), 708-711, 2020 | 1295 | 2020 |
| Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation M Krenn, F Häse, AK Nigam, P Friederich, A Aspuru-Guzik Machine Learning: Science and Technology 1 (4), 045024, 2020 | 1292 | 2020 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 1254 | 2021 |
| Tuning charge transport in solution-sheared organic semiconductors using lattice strain G Giri, E Verploegen, SCB Mannsfeld, S Atahan-Evrenk, DH Kim, SY Lee, ... Nature 480 (7378), 504-508, 2011 | 1237 | 2011 |
| Expressibility and entangling capability of parameterized quantum circuits for hybrid quantum‐classical algorithms S Sim, PD Johnson, A Aspuru‐Guzik Advanced Quantum Technologies 2 (12), 1900070, 2019 | 1213 | 2019 |
Rafael Gómez-BombarelliAssociate Professor, MIT DMSE. CSO Lila sciencesVerified email at mit.edu
